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PUBCHEM-ZINC06379527

 MMsINC code: MMs03692812
Type: Ionized
Formula: C10H23N2O2+
SMILES:   OC(O)(C(N)CCCC)C[NH2+]C1CC1
InChI:   InChI=1/C10H22N2O2/c1-2-3-4-9(11)10(13,14)7-12-8-5-6-8/h8-9,12-14H,2-7,11H2,1H3/p+1/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.306 g/mol  logS: -0.78713  SlogP: -1.0894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642926  Sterimol/B1: 2.85988  Sterimol/B2: 3.21148  Sterimol/B3: 3.87872
  Sterimol/B4: 4.11305  Sterimol/L: 16.0499 
 
 Surface and Volume Properties
  Accessible surface: 466.646  Positive charged surface: 359.283  Negative charged surface: 107.362  Volume: 224
  Hydrophobic surface: 274.408  Hydrophilic surface: 192.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03692811
PUBCHEM-ZINC06379527